2-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-1-yl)ethan-1-ol hydrochloride

• ChemBase编号: 49089
• 分子式: C13H22ClN5O2
• 平均质量: 315.79908
• 单一同位素质量: 315.14620265
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N1CCN(CC1)CCO.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1n[nH]c2c1CNCC2.Cl
• InChI: InChI=1S/C13H21N5O2.ClH/c19-8-7-17-3-5-18(6-4-17)13(20)12-10-9-14-2-1-11(10)15-16-12;/h14,19H,1-9H2,(H,15,16);1H
• InChIKey: WHJUOGFVQKXDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-1-yl)ethan-1-ol hydrochloride
• IUPAC传统名: 2-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-1-yl)ethanol hydrochloride
• 别名: [4-(2-Hydroxyethyl)-1-piperazinyl](4,5,6,7-tetra-hydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanone hydrochloride

登记号

• MDL号: MFCD13562312
• PubChem SID: 162053852
• PubChem CID: 56832002

理论计算性质

• Acid pKa: 12.844196
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.3251734
• LogD (pH = 7.4): -2.6384835
• Log P: -1.5921729
• 摩尔折射率: 77.1331 cm^3
• 极化性: 28.726562 Å^3
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false